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NCID-ZINC01691954

 MMsINC code: MMs02323794
Type: Neutral
Formula: C19H16N2O2
SMILES:   OC(=O)C(C)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H16N2O2/c1-19(18(22)23,14-10-20-16-8-4-2-6-12(14)16)15-11-21-17-9-5-3-7-13(15)17/h2-11,20-21H,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -3.83978  SlogP: 4.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14697  Sterimol/B1: 1.969  Sterimol/B2: 3.97176  Sterimol/B3: 5.28488
  Sterimol/B4: 5.43893  Sterimol/L: 14.4333 
 
 Surface and Volume Properties
  Accessible surface: 509.168  Positive charged surface: 280.619  Negative charged surface: 223.867  Volume: 290.375
  Hydrophobic surface: 345.796  Hydrophilic surface: 163.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02323795
NCID-ZINC01691954